(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one

C20H30O2 — CID 10335108

IUPAC(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one
SMILESC=C1CC[C@H]2[C@@H]3C(C(C)C)=CC[C@]3(C)C(=O)C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H30O2/c1-12(2)14-8-9-20(5)17(22)11-19(4)10-16(21)13(3)6-7-15(19)18(14)20/h8,12,15-16,18,21H,3,6-7,9-11H2,1-2,4-5H3/t15-,16-,18-,19-,20+/m0/s1
InChIKeyYBQUCTGYBPMQDP-CZKCSJLSSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one

(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one (PubChem CID 10335108) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one.

Molecular Properties

Compound Name(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one
PubChem CID10335108
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one
SMILESC=C1CC[C@H]2[C@@H]3C(C(C)C)=CC[C@]3(C)C(=O)C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H30O2/c1-12(2)14-8-9-20(5)17(22)11-19(4)10-16(21)13(3)6-7-15(19)18(14)20/h8,12,15-16,18,21H,3,6-7,9-11H2,1-2,4-5H3/t15-,16-,18-,19-,20+/m0/s1
InChIKeyYBQUCTGYBPMQDP-CZKCSJLSSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one?
The IUPAC name of (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one (CID 10335108) is (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one.
What is the SMILES notation for (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one?
The canonical SMILES for (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one is C=C1CC[C@H]2[C@@H]3C(C(C)C)=CC[C@]3(C)C(=O)C[C@]2(C)C[C@@H]1O.
What is the InChIKey of (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one?
The InChIKey is YBQUCTGYBPMQDP-CZKCSJLSSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)14-8-9-20(5)17(22)11-19(4)10-16(21)13(3)6-7-15(19)18(14)20/h8,12,15-16,18,21H,3,6-7,9-11H2,1-2,4-5H3/t15-,16-,18-,19-,20+/m0/s1.
What are the key properties of (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one?
(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-one is sourced from PubChem (CID 10335108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).